material

Ba

ID:

mp-56

DOI:

10.17188/1271208

Warnings: [?]
  1. Volume change > 20.0%

Tags: Barium Barium - HP

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
0.019 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.019 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.57 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ba
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 208.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.001 121.6
CdS (mp-672) <1 0 1> <1 1 0> 0.001 228.1
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.002 260.6
Si (mp-149) <1 0 0> <0 0 1> 0.003 330.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.004 330.0
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.004 139.0
WS2 (mp-224) <0 0 1> <1 0 1> 0.005 186.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.005 171.1
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.005 186.1
SiC (mp-7631) <1 0 1> <1 1 1> 0.005 238.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.007 277.9
Si (mp-149) <1 1 1> <0 0 1> 0.008 52.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.009 225.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.009 225.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.010 171.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.010 52.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.014 156.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.014 52.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.015 225.8
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.015 277.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.016 156.3
Mg (mp-153) <0 0 1> <1 0 1> 0.017 186.1
Au (mp-81) <1 1 1> <0 0 1> 0.018 121.6
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.020 228.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.021 197.6
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.022 296.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.023 228.1
Ni (mp-23) <1 1 0> <1 0 1> 0.025 260.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.026 131.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.027 330.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.027 225.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.030 225.8
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.030 186.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.030 52.1
C (mp-48) <1 0 0> <1 1 0> 0.031 57.0
Si (mp-149) <1 1 0> <1 1 0> 0.031 171.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.032 347.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.032 225.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.033 171.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.033 171.1
AlN (mp-661) <1 1 0> <1 0 0> 0.034 296.3
AlN (mp-661) <1 1 1> <0 0 1> 0.035 225.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.035 164.6
MgO (mp-1265) <1 0 0> <1 1 1> 0.036 238.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.036 197.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.037 260.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.037 225.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.038 164.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.040 17.4
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 0.31, 0.02 0.17
(1011) 0.31, 0.02 0.66
(1010) 0.32, 0.02 0.07
(1120) 0.33, 0.02 0.09
(2130) 0.33, 0.02 0.02
(2131) 0.35, 0.02 0.00
(2241) 0.35, 0.02 0.00
(2132) 0.36, 0.02 0.00
(2021) 0.36, 0.02 0.00
(1121) 0.37, 0.02 0.00
(2112) 0.37, 0.02 0.00
(1012) 0.37, 0.02 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.31, 0.02

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 10 1 0 0 0
10 14 1 0 0 0
1 1 21 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
160.5 -118.4 -1.6 0 0 0
-118.4 160.5 -1.6 0 0 0
-1.6 -1.6 47.8 0 0 0
0 0 0 215.6 0 0
0 0 0 0 215.6 0
0 0 0 0 0 557.9
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
2.66
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Ba_sv
Final Energy/Atom
-1.9083 eV
Corrected Energy
-3.8166 eV
-3.8166 eV = -3.8166 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52680
  • 615773

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)